1,3-benzothiazol-2-ylmethyl 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: 1,3-benzothiazol-2-ylmethyl 3-isobutyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-(2-methylpropyl)-4-oxo-1-phthalazinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate Traditional Name: 3-isobutyl-4-keto-phthalazine-1-carboxylic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H19N3O3S/c1-13(2)11-24-20(25)15-8-4-3-7-14(15)19(23-24)21(26)27-12-18-22-16-9-5-6-10-17(16)28-18/h3-10,13H,11-12H2,1-2H3